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PUBCHEM-ZINC01988253

 MMsINC code: MMs02837853
Type: Neutral
Formula: C25H22ClN5O6S
SMILES:   ClC1=C(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C(=O)N(C1=O)c1ccccc1C(O
CCCC)=O
InChI:   InChI=1/C25H22ClN5O6S/c1-2-3-15-37-24(34)18-7-4-5-8-19(18)31-22(32)20(26)21(23(31)33)29-16-9-11-17(12-10-16)38(35,36)30-25-27-13-6-14-28-25/h4-14,29H,2-3,15H2,1H3,(H,27,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 555.999 g/mol  logS: -7.6025  SlogP: 3.7789  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0533598  Sterimol/B1: 3.54964  Sterimol/B2: 4.4059  Sterimol/B3: 6.29853
  Sterimol/B4: 8.59165  Sterimol/L: 22.3616 
 
 Surface and Volume Properties
  Accessible surface: 833.588  Positive charged surface: 464.656  Negative charged surface: 368.932  Volume: 471.625
  Hydrophobic surface: 605.427  Hydrophilic surface: 228.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.